A robust bulk-solvent correction and anisotropic scaling procedure.
A robust bulk-solvent correction and anisotropic scaling procedure.
复制标题
强大的体积溶剂校正和各向异性缩放程序。
DOI：
10.1107/s0907444905007894
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发表时间：
2005-07
期刊：
影响因子：
--
通讯作者：
Adams PD
中科院分区：
文献类型：
--
作者：
Afonine PV;Grosse-Kunstleve RW;Adams PD
描述了一种确定大分子精制的体积溶剂和各向异性缩放参数的可靠方法。提出了一个最大似然目标函数，用于确定平面体-溶剂模型参数和总体各向异性尺度因子。随着结构测定自动化程度的提高，确定本体溶剂模型参数和整体各向异性尺度因子的可靠方法变得越来越重要。目前的方案需要人工检查精化结果，以便检测这些参数计算中的错误。本文描述了一种测定大分子精制过程中体积溶剂和各向异性结垢参数的可靠方法。还讨论了用于确定相同参数的最大似然目标函数的实现。给出了有关溶剂参数和各向异性尺度矩阵组成的似然函数的表达式和相应的导数。这些算法在CCTBX本体溶剂校正和缩放模块中实现。
A robust method for determining bulk-solvent and anisotropic scaling parameters for macromolecular refinement is described. A maximum-likelihood target function for determination of flat bulk-solvent model parameters and overall anisotropic scale factor is also proposed. A reliable method for the determination of bulk-solvent model parameters and an overall anisotropic scale factor is of increasing importance as structure determination becomes more automated. Current protocols require the manual inspection of refinement results in order to detect errors in the calculation of these parameters. Here, a robust method for determining bulk-solvent and anisotropic scaling parameters in macromolecular refinement is described. The implementation of a maximum-likelihood target function for determining the same parameters is also discussed. The formulas and corresponding derivatives of the likelihood function with respect to the solvent parameters and the components of anisotropic scale matrix are presented. These algorithms are implemented in the CCTBX bulk-solvent correction and scaling module.